An approach to the rapid determination of the structures of novel synthetic cathinone designer drugs, also known as bath salts, is reported. While cathinones fragment so extensively by electron impact mass spectrometry that their mass spectra often cannot be used to identify the structure, collision-induced dissociation (CID) direct analysis in real time-high resolution mass spectrometry (DART-HRMS) experiments furnished spectra that provided diagnostic fragmentation patterns for the analyzed cathinones. From this data, neutral loss spectra, which reflect the presence of specific chemical moieties, could be acquired. These spectra showed striking similarities between cathinones sharing structural features such as pyrrolidine rings and methylenedioxy moieties. Principle component analysis (PCA) of the neutral loss spectra of nine synthetic cathinones of various types including ethcathinones, those containing a methylenedioxy moiety appended to the benzene ring, and pyrrolidine-containing structures, illustrated that cathinones falling within the same class clustered together and could be distinguished from those of other classes. Furthermore, hierarchical clustering analysis of the neutral loss data of a model set derived from 44 synthetic cathinones, furnished a dendrogram in which structurally similar cathinones clustered together. The ability of this model system to facilitate structure determination was tested using 4-fluoroethcathinone, 3,4-methylenedioxy-α-pyrrolidinohexanophenone (MDPHP), and ethylone, which fall into the ethcathinone, pyrrolidine-containing, and methylenedioxy-containing subclasses respectively. The results showed that their neutral loss spectra correctly fell within the ethcathinone, pyrrolidine-containing and methylenedioxy-containing cathinone clades of the dendrogram, and that the neutral loss information could be used to infer the structures of these compounds. The analysis and data processing steps are rapid and samples can be analyzed in their native form without any sample processing steps. The robustness of the dendrogram dataset can be readily increased by continued addition of newly discovered structures. The approach can be broadly applied to structure determination of unknowns, and would be particularly useful for analyses where sample amounts are limited.

据报道，一种快速测定新型合成卡西酮设计药物（也称为浴盐）结构的方法。尽管卡西酮在电子轰击质谱法中是如此广泛地断裂，以至于其质谱通常无法用于鉴定结构，但是实时高分辨质谱法（DART-HRMS）实验中的碰撞诱导解离（CID）直接分析却提供了诊断的卡西酮的诊断碎片模式。从该数据可以获取反映特定化学部分的存在的中性损失光谱。这些光谱显示了具有结构特征如吡咯烷环和亚甲基二氧基部分的卡西酮之间惊人的相似性。主成分分析（PCA）对包括乙卡西酮，在苯环上附加亚甲基二氧基部分的九种不同类型的合成卡西酮和含吡咯烷的结构的中性损失光谱进行了分析，结果表明，属于同一类别的卡西酮聚在一起并且可以区别于其他阶级。此外，对来自44个合成卡西酮的模型集的中性损失数据的层次聚类分析，提供了一个树状图，其中结构相似的卡西酮聚在一起。使用4-氟乙卡西酮，3,4-亚甲二氧基-α-吡咯烷基六苯甲酮（MDPHP）和乙酮（属于乙卡西酮，含吡咯烷，含亚甲基二氧基的亚类。结果表明，它们的中性损失光谱正确地位于树状图的乙卡西酮，含吡咯烷和含亚甲基二氧基的卡西酮分支内，并且中性损失信息可用于推断这些化合物的结构。分析和数据处理步骤非常迅速，并且可以以其原始形式分析样品，而无需任何样品处理步骤。通过继续添加新发现的结构，可以很容易地提高树状图数据集的鲁棒性。该方法可广泛应用于未知物的结构确定，对于样品量有限的分析特别有用。树状图的含吡咯烷和含亚甲基二氧基的卡西酮分支，中性损失信息可用于推断这些化合物的结构。分析和数据处理步骤非常迅速，并且可以以其原始形式分析样品，而无需任何样品处理步骤。通过继续添加新发现的结构，可以很容易地提高树状图数据集的鲁棒性。该方法可广泛应用于未知物的结构确定，对于样品量有限的分析特别有用。树状图的含吡咯烷和含亚甲基二氧基的卡西酮分支，中性损失信息可用于推断这些化合物的结构。分析和数据处理步骤非常迅速，并且可以以其原始形式分析样品，而无需任何样品处理步骤。通过继续添加新发现的结构，可以很容易地提高树状图数据集的鲁棒性。该方法可广泛应用于未知物的结构确定，对于样品量有限的分析特别有用。分析和数据处理步骤非常迅速，并且可以以其原始形式分析样品，而无需任何样品处理步骤。通过继续添加新发现的结构，可以很容易地提高树状图数据集的鲁棒性。该方法可广泛应用于未知物的结构确定，对于样品量有限的分析特别有用。分析和数据处理步骤非常迅速，并且可以以其原始形式分析样品，而无需任何样品处理步骤。通过继续添加新发现的结构，可以很容易地提高树状图数据集的鲁棒性。该方法可广泛应用于未知物的结构确定，对于样品量有限的分析特别有用。